4-chloro-3-methylpyridine-2-carbonitrile

• ChemBase ID: 807189
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: n1c(c(c(cc1)Cl)C)C#N
• Canonical SMILES: N#Cc1nccc(c1C)Cl
• InChI: InChI=1S/C7H5ClN2/c1-5-6(8)2-3-10-7(5)4-9/h2-3H,1H3
• InChIKey: MJODFLLYNOLNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 4-chloro-3-methylpyridine-2-carbonitrile
• Synonyms: 4-CHLORO-3-METHYL-PYRIDINE-2-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.114982
• LogD (pH = 7.4): 2.114986
• Log P: 2.114986
• Molar Refractivity: 39.0967 cm^3
• Polarizability: 14.921971 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%